Geometry & MOs

Info

ID:	55346
PubChem CID:	17395267
Reduced:	BrSN2O3C18H21 (1)
Stoich.:	ABC2D3E18F21 (1)
Weight, g/mol:	453.208613
ΔH_f, kcal/mol:	-65.39
Dipole, Da:	4.47
IP(EA), eV:	-8.88(-0.94)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(2-methyl-5-pyrrolidin-1-ylsulfonylphenyl)-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methanone

Drug info:

PubChemData

Smile

C1COCCN1CC2=CC=C(C=C2)CNS(=O)(=O)C3=CC(=CC=C3)Br

DOS

IR

Vibrations